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‎.buildinfo‎

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# Sphinx build info version 1
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# This file records the configuration used when building these files. When it is not found, a full rebuild will be done.
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config: 99971844d3c8e24feb77bce77e8bcd2e
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config: b3b76fd8987b067ee7dc1d53b6e43b23
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‎_modules/diffpy/structure.html‎

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<head>
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<meta charset="utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1.0" />
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<title>diffpy.structure &mdash; diffpy.structure 3.3.0 documentation</title>
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<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=fa44fd50" />
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<link rel="stylesheet" type="text/css" href="../../_static/css/theme.css?v=7ab3649f" />
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<title>diffpy.structure &mdash; diffpy.structure 3.3.1rc0 documentation</title>
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<link rel="stylesheet" type="text/css" href="../../_static/pygments.css?v=03e43079" />
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<link rel="stylesheet" type="text/css" href="../../_static/css/theme.css?v=e59714d7" />
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<link rel="stylesheet" type="text/css" href="../../_static/copybutton.css?v=76b2166b" />
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<script src="../../_static/documentation_options.js?v=c66389de"></script>
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<script src="../../_static/documentation_options.js?v=f28ebe10"></script>
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</div><div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="Navigation menu">
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="../../license.html">License</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../../release.html">Release Notes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../../release.html">Release notes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../../api/diffpy.structure.html">Package API</a></li>
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</ul>
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@@ -73,20 +76,18 @@ <h1>Source code for diffpy.structure</h1><div class="highlight"><pre>
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<span></span><span class="ch">#!/usr/bin/env python</span>
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<span class="c1">##############################################################################</span>
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<span class="c1">#</span>
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<span class="c1"># (c) 2024 The Trustees of Columbia University in the City of New York.</span>
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<span class="c1"># (c) 2024-2025 The Trustees of Columbia University in the City of New York.</span>
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<span class="c1"># All rights reserved.</span>
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<span class="c1">#</span>
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<span class="c1"># File coded by: Billinge Group members and community contributors.</span>
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<span class="c1"># File coded by: Chris Farrow, Pavol Juhas, Simon Billinge, Billinge Group members.</span>
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<span class="c1">#</span>
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<span class="c1"># See GitHub contributions for a more detailed list of contributors.</span>
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<span class="c1"># https://github.com/diffpy/diffpy.structure/graphs/contributors</span>
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<span class="c1">#</span>
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<span class="c1"># See LICENSE.rst for license information.</span>
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<span class="c1">#</span>
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<span class="c1">##############################################################################</span>
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<span class="sd">&quot;&quot;&quot;</span>
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<span class="sd">Crystal structure container and parsers for structure formats.</span>
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<span class="sd">&quot;&quot;&quot;Crystal structure container and parsers for structure formats.</span>
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<span class="sd">Classes related to the structure of materials:</span>
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<span class="sd"> * Atom</span>
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<span class="c1"># Interface definitions ------------------------------------------------------</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.atom</span> <span class="kn">import</span> <span class="n">Atom</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.lattice</span> <span class="kn">import</span> <span class="n">Lattice</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.parsers</span> <span class="kn">import</span> <span class="n">getParser</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.pdffitstructure</span> <span class="kn">import</span> <span class="n">PDFFitStructure</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.structure</span> <span class="kn">import</span> <span class="n">Structure</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.structureerrors</span> <span class="kn">import</span> <span class="n">LatticeError</span><span class="p">,</span> <span class="n">StructureFormatError</span><span class="p">,</span> <span class="n">SymmetryError</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">diffpy.structure.atom</span><span class="w"> </span><span class="kn">import</span> <span class="n">Atom</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">diffpy.structure.lattice</span><span class="w"> </span><span class="kn">import</span> <span class="n">Lattice</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">diffpy.structure.parsers</span><span class="w"> </span><span class="kn">import</span> <span class="n">getParser</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">diffpy.structure.pdffitstructure</span><span class="w"> </span><span class="kn">import</span> <span class="n">PDFFitStructure</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">diffpy.structure.structure</span><span class="w"> </span><span class="kn">import</span> <span class="n">Structure</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">diffpy.structure.structureerrors</span><span class="w"> </span><span class="kn">import</span> <span class="n">LatticeError</span><span class="p">,</span> <span class="n">StructureFormatError</span><span class="p">,</span> <span class="n">SymmetryError</span>
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<span class="c1"># package version</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.version</span> <span class="kn">import</span> <span class="n">__version__</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">diffpy.structure.version</span><span class="w"> </span><span class="kn">import</span> <span class="n">__version__</span>
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<span class="c1"># top level routines</span>
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<div class="viewcode-block" id="loadStructure">
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<a class="viewcode-back" href="../../api/diffpy.structure.html#diffpy.structure.loadStructure">[docs]</a>
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<span class="k">def</span> <span class="nf">loadStructure</span><span class="p">(</span><span class="n">filename</span><span class="p">,</span> <span class="n">fmt</span><span class="o">=</span><span class="s2">&quot;auto&quot;</span><span class="p">,</span> <span class="o">**</span><span class="n">kw</span><span class="p">):</span>
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<span class="k">def</span><span class="w"> </span><span class="nf">loadStructure</span><span class="p">(</span><span class="n">filename</span><span class="p">,</span> <span class="n">fmt</span><span class="o">=</span><span class="s2">&quot;auto&quot;</span><span class="p">,</span> <span class="o">**</span><span class="n">kw</span><span class="p">):</span>
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<span class="w"> </span><span class="sd">&quot;&quot;&quot;Load new structure object from the specified file.</span>
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<span class="sd"> Parameters</span>
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<div role="contentinfo">
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<p>&#169; Copyright 2024, The Trustees of Columbia University in the City of New York.</p>
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<p>&#169; Copyright 2025, The Trustees of Columbia University in the City of New York.</p>
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</div>
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‎_modules/diffpy/structure/_legacy_importer.html‎

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<meta charset="utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1.0" />
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<title>diffpy.structure._legacy_importer &mdash; diffpy.structure 3.3.0 documentation</title>
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<link rel="stylesheet" type="text/css" href="../../../_static/pygments.css?v=fa44fd50" />
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<link rel="stylesheet" type="text/css" href="../../../_static/css/theme.css?v=7ab3649f" />
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<title>diffpy.structure._legacy_importer &mdash; diffpy.structure 3.3.1rc0 documentation</title>
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<link rel="stylesheet" type="text/css" href="../../../_static/pygments.css?v=03e43079" />
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<link rel="stylesheet" type="text/css" href="../../../_static/css/theme.css?v=e59714d7" />
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<script src="../../../_static/copybutton.js?v=cca77546"></script>
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<link rel="index" title="Index" href="../../../genindex.html" />
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</div><div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="Navigation menu">
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<li class="toctree-l1"><a class="reference internal" href="../../../license.html">License</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../../../release.html">Release Notes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../../../release.html">Release notes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../../../api/diffpy.structure.html">Package API</a></li>
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</ul>
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@@ -85,9 +88,8 @@ <h1>Source code for diffpy.structure._legacy_importer</h1><div class="highlight"
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<span class="c1"># See LICENSE.txt for license information.</span>
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<span class="c1">#</span>
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<span class="c1">##############################################################################</span>
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<span class="sd">&quot;&quot;&quot;</span>
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<span class="sd">Support import of old camel-case module names with DeprecationWarning.</span>
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<span class="sd">&quot;&quot;&quot;Support import of old camel-case module names with</span>
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<span class="sd">DeprecationWarning.</span>
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<span class="sd">The imported camel-case modules are aliases for the current module</span>
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<span class="sd">instances. Their `__name__` attributes are thus all in lower-case.</span>
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<span class="sd">&quot;&quot;&quot;</span>
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<span class="kn">import</span> <span class="nn">importlib.abc</span>
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<span class="kn">import</span> <span class="nn">sys</span>
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<span class="kn">import</span><span class="w"> </span><span class="nn">importlib.abc</span>
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<span class="kn">import</span><span class="w"> </span><span class="nn">sys</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">warnings</span><span class="w"> </span><span class="kn">import</span> <span class="n">warn</span>
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<span class="n">WMSG</span> <span class="o">=</span> <span class="s2">&quot;Module </span><span class="si">{!r}</span><span class="s2"> is deprecated. Use </span><span class="si">{!r}</span><span class="s2"> instead.&quot;</span>
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<div class="viewcode-block" id="FindRenamedStructureModule">
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<span class="k">class</span> <span class="nc">FindRenamedStructureModule</span><span class="p">(</span><span class="n">importlib</span><span class="o">.</span><span class="n">abc</span><span class="o">.</span><span class="n">MetaPathFinder</span><span class="p">):</span>
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<span class="k">class</span><span class="w"> </span><span class="nc">FindRenamedStructureModule</span><span class="p">(</span><span class="n">importlib</span><span class="o">.</span><span class="n">abc</span><span class="o">.</span><span class="n">MetaPathFinder</span><span class="p">):</span>
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<span class="k">def</span> <span class="nf">find_spec</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">fullname</span><span class="p">,</span> <span class="n">path</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span> <span class="n">target</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
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<span class="k">def</span><span class="w"> </span><span class="nf">find_spec</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">fullname</span><span class="p">,</span> <span class="n">path</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span> <span class="n">target</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
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<span class="k">if</span> <span class="ow">not</span> <span class="n">fullname</span><span class="o">.</span><span class="n">startswith</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">prefix</span><span class="p">):</span>
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<span class="k">return</span> <span class="kc">None</span>
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<span class="k">class</span> <span class="nc">MapRenamedStructureModule</span><span class="p">(</span><span class="n">importlib</span><span class="o">.</span><span class="n">abc</span><span class="o">.</span><span class="n">Loader</span><span class="p">):</span>
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<span class="k">class</span><span class="w"> </span><span class="nc">MapRenamedStructureModule</span><span class="p">(</span><span class="n">importlib</span><span class="o">.</span><span class="n">abc</span><span class="o">.</span><span class="n">Loader</span><span class="p">):</span>
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<span class="k">def</span> <span class="nf">create_module</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">spec</span><span class="p">):</span>
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<span class="k">def</span><span class="w"> </span><span class="nf">create_module</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">spec</span><span class="p">):</span>
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<span class="n">lcname</span> <span class="o">=</span> <span class="n">spec</span><span class="o">.</span><span class="n">name</span><span class="o">.</span><span class="n">lower</span><span class="p">()</span>
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<span class="n">mod</span> <span class="o">=</span> <span class="n">importlib</span><span class="o">.</span><span class="n">import_module</span><span class="p">(</span><span class="n">lcname</span><span class="p">)</span>
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<span class="n">sys</span><span class="o">.</span><span class="n">modules</span><span class="p">[</span><span class="n">spec</span><span class="o">.</span><span class="n">name</span><span class="p">]</span> <span class="o">=</span> <span class="n">mod</span>
@@ -157,7 +160,7 @@ <h1>Source code for diffpy.structure._legacy_importer</h1><div class="highlight"
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<span class="k">def</span> <span class="nf">exec_module</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">module</span><span class="p">):</span>
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<span class="k">def</span><span class="w"> </span><span class="nf">exec_module</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">module</span><span class="p">):</span>
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<span class="k">return</span></div>
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</div>
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<hr/>
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<div role="contentinfo">
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<p>&#169; Copyright 2024, The Trustees of Columbia University in the City of New York.</p>
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<p>&#169; Copyright 2025, The Trustees of Columbia University in the City of New York.</p>
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</div>
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Built with <a href="https://www.sphinx-doc.org/">Sphinx</a> using a

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